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QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2015-09, Vol.636, p.172-179

2015

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Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation

Chemical physics letters, 2022-11, Vol.806, p.140042, Article 140042

2022

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Biological Advantage of the Arrangements of C-Phycocyanin Chromophores in Phycobilisome from the Electronic Energy Transfer Viewpoint

Bulletin of the Chemical Society of Japan, 2023-04, Vol.96 (4), p.381-393

2023

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Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II

Inorganic chemistry, 2016-01, Vol.55 (2), p.502-511

2016

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pyProGA—A PyMOL plugin for protein residue network analysis

PloS one, 2021-07, Vol.16 (7), p.e0255167-e0255167

2021

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A machine learning potential construction based on radial distribution function sampling

Journal of computational chemistry, 2024-12, Vol.45 (32), p.2949-2958

2024

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The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7119

2023

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Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2375-2391

2019

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Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II

The journal of physical chemistry. B, 2018-06, Vol.122 (25), p.6491-6502

2018

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Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

The journal of physical chemistry letters, 2023-04, Vol.14 (13), p.3243-3248

2023

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Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2018-04, Vol.698, p.138-146

2018

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Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.2497-2502

2019

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Specific zinc binding to heliorhodopsin

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (4), p.3535-3543

2023

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Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase

Chemical science (Cambridge), 2022-09, Vol.13 (36), p.1923-1938

2022

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Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses

Astrobiology, 2022-09, Vol.22 (9), p.1129-1142

2022

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Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process

Bulletin of the Chemical Society of Japan, 2020-01, Vol.93 (12), p.1509-1519

2020

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Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations

Chemical physics, 2019-02, Vol.518, p.81-90

2019

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Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (29), p.16552-16561

2020

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The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (15), p.9811-9822

2017

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Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Chemical physics letters, 2015-11, Vol.640, p.23-30

2015

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Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

Molecular physics, 2018-03, Vol.116 (5-6), p.717-745

2018

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A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

Chemical physics letters, 2017-11, Vol.687, p.178-183

2017

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UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Journal of computational chemistry, 2019-01, Vol.40 (2), p.333-341

2019

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Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography

Nature communications, 2024-06, Vol.15 (1), p.5518-12, Article 5518

2024

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Redox Potential‐Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase

Chemistry : a European journal, 2018-12, Vol.24 (68), p.18052-18058

2018

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QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation

Biological Advantage of the Arrangements of C-Phycocyanin Chromophores in Phycobilisome from the Electronic Energy Transfer Viewpoint

Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II

pyProGA—A PyMOL plugin for protein residue network analysis

A machine learning potential construction based on radial distribution function sampling

The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity

Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II

Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

Specific zinc binding to heliorhodopsin

Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase

Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses

Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process

Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations

Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods

Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography

Redox Potential‐Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase

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